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CAS 51771-49-4 valechlorine molecular structure lightbox
CAS RN: 51771-49-4

valechlorine

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  • Product code: starshine_CAS51771-49-4
  • Purity/Analytical Methods: >99.0%
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51771-49-4 / [(1S,6S,7S,7aS)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate

Standard CAS: 51771-49-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51771-49-4
Multi CAS
Yes
Molecular Formula
C22H31CLO8
Molecular Weight
458.900000
Exact Mass
458.170746
InChI
InChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1
InChIKey
HHVCVAIASNFMBE-KVJIRVJXSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.68
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
111.71
TPSA
108.36

LogP / Solubility

WLOGP
2.86
MLOGP
2.55
XLogP3
2
Consensus LogP
2.47
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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